N-butyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide

C13H21N3O3S — CID 18106265

IUPACN-butyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide
SMILESCCCCNC(=O)c1cc(S(=O)(=O)N2CCCC2)c[nH]1
InChIInChI=1S/C13H21N3O3S/c1-2-3-6-14-13(17)12-9-11(10-15-12)20(18,19)16-7-4-5-8-16/h9-10,15H,2-8H2,1H3,(H,14,17)
InChIKeyPSBUCWSDHJNKSZ-UHFFFAOYSA-N
MW299.40 g/mol
LogP1.33
Rot. Bonds6

About N-butyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide

N-butyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide (PubChem CID 18106265) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is N-butyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-butyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide
PubChem CID18106265
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC NameN-butyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide
SMILESCCCCNC(=O)c1cc(S(=O)(=O)N2CCCC2)c[nH]1
InChIInChI=1S/C13H21N3O3S/c1-2-3-6-14-13(17)12-9-11(10-15-12)20(18,19)16-7-4-5-8-16/h9-10,15H,2-8H2,1H3,(H,14,17)
InChIKeyPSBUCWSDHJNKSZ-UHFFFAOYSA-N
XLogP1.33
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-hydroxyethyl)-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 43392938
4-morpholin-4-ylsulfonyl-N-propyl-1H-pyrrole-2-carboxamide
CID 18104892
N-[2-(methylamino)ethyl]-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 119503707
5-(pentylcarbamoyl)-1H-pyrrole-3-sulfonyl chloride
CID 65367021
N-pentyl-4-sulfamoyl-1H-pyrrole-2-carboxamide
CID 65375173
5-(azepan-1-ylsulfonyl)-N-butyl-2-methylbenzamide
CID 53281850
5-(azepan-1-ylsulfonyl)-N-butyl-2-chlorobenzamide
CID 28590824
N-(2-ethylhexyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 60591054
N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 18117974
N-[(4-fluoro-3-methylphenyl)methyl]-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 16580079
N-(1-hydroxypropan-2-yl)-N-methyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 115869488
4-(azetidin-1-ylsulfonyl)-1H-pyrrole-2-carboxylic acid
CID 43440229

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide?
The IUPAC name of N-butyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide (CID 18106265) is N-butyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-butyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-butyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide is CCCCNC(=O)c1cc(S(=O)(=O)N2CCCC2)c[nH]1.
What is the InChIKey of N-butyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide?
The InChIKey is PSBUCWSDHJNKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-2-3-6-14-13(17)12-9-11(10-15-12)20(18,19)16-7-4-5-8-16/h9-10,15H,2-8H2,1H3,(H,14,17).
What are the key properties of N-butyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide?
N-butyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide has a molecular weight of 299.40 g/mol, XLogP of 1.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 18106265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).